Effect of Tong Xie Yao Fang on endogenous metabolites in urine of irritable bowel syndrome model rats

Table 1 Information of potential biomarkers in urine of irritable bowel syndrome model

No.	HMDB ID	Retention time/min	M/Z	Chemical formula	VIP	Select the ions	Common name	Expression trend
								M vs K	G vs M	Z vs M	D vs M
1	HMDB00187	3.854	105.04	C3H7NO3	2.00494	[M + H]+	L-serine	↑	↓	↓	↓
2	HMDB13198	8.663	184.04	C8H8O5	4.85675	[M-H] +	4-methylgallic acid	↑	↓	↓	↓
3	HMDB00167	3.204	119.06	C4H9NO3	3.76891	[M + H]-	L-threonine	↓	↑	↑	↑
4	HMDB00635	2.915	158.06	C7H10O4	8.66271	[M-H]-	Succinylacetone	↑	↓	↓	↓
5	HMDB29018	1.084	228.11	C10H16N2O4	5.22312	[M + H]+	Prolyl-hydroxyproline	↑	↓	↓	↓
6	HMDB29136	4.445	204.11	C8H16N2O4	4.11234	[M + H]-	Valyl-serine	↓	↑	↑	↑
7	HMDB59808	4.954	232.02	C8H8O8	2.23843	[M + H]+	Acetyl citrate	↓	↑	↑	↑
8	HMDB41413	7.827	554.20	C26H24O13	9.34210	[M + H]+	Marmesin rutinoside	↑	↓	↓	↓
9	HMDB00472	1.213	220.08	C11H12N2O3	5.13710	[M + H]-	5-hydroxy-L-tryptophan	↑	↓	↓	↓

VIP: Variable importance in projection; HMDB: Human metabolic group database.

Table 2 Information of metabolic pathways involved in urine biomarkers in irritable bowel syndrome model rats referred to Kyoto Encyclopedia of Genes and Genomes

No.	Common name	Metabolic pathway ID	Metabolic pathway name
1	L-serine	map00270	Cysteine and methionine metabolism
		map00600	Sphingolipid metabolism
		map04974, map01230, map00260	Protein digestion and absorption; biosynthesis of amino acid; glycine, serine and threonine metabolism
2	L-threonine	map00750	Vitamin B6 metabolism
		map04974, map01230, map00260	Protein digestion and absorption; biosynthesis of amino acid; glycine, serine and threonine metabolism
3	5-hydroxy-L-tryptophan	map04726	Serotonergic synapse
		map00380	Tryptophan metabolism